[3-(3,4-dimethylphenyl)-3-(1-hydroxy-2-methylsulfonylethyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

C25H33NO7S — CID 57184856

IUPAC[3-(3,4-dimethylphenyl)-3-(1-hydroxy-2-methylsulfonylethyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCC(c3ccc(C)c(C)c3)(C(O)CS(C)(=O)=O)C2)cc(OC)c1OC
InChIInChI=1S/C25H33NO7S/c1-16-7-8-19(11-17(16)2)25(22(27)14-34(6,29)30)9-10-26(15-25)24(28)18-12-20(31-3)23(33-5)21(13-18)32-4/h7-8,11-13,22,27H,9-10,14-15H2,1-6H3
InChIKeyBSKZNVQHDKFVOO-UHFFFAOYSA-N
MW491.61 g/mol
LogP2.52
Rot. Bonds8

About [3-(3,4-dimethylphenyl)-3-(1-hydroxy-2-methylsulfonylethyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

[3-(3,4-dimethylphenyl)-3-(1-hydroxy-2-methylsulfonylethyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 57184856) has the molecular formula C25H33NO7S and a molecular weight of 491.61 g/mol. Its IUPAC name is [3-(3,4-dimethylphenyl)-3-(1-hydroxy-2-methylsulfonylethyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[3-(3,4-dimethylphenyl)-3-(1-hydroxy-2-methylsulfonylethyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID57184856
Molecular FormulaC25H33NO7S
Molecular Weight491.61 g/mol
Exact Mass491.20
IUPAC Name[3-(3,4-dimethylphenyl)-3-(1-hydroxy-2-methylsulfonylethyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCC(c3ccc(C)c(C)c3)(C(O)CS(C)(=O)=O)C2)cc(OC)c1OC
InChIInChI=1S/C25H33NO7S/c1-16-7-8-19(11-17(16)2)25(22(27)14-34(6,29)30)9-10-26(15-25)24(28)18-12-20(31-3)23(33-5)21(13-18)32-4/h7-8,11-13,22,27H,9-10,14-15H2,1-6H3
InChIKeyBSKZNVQHDKFVOO-UHFFFAOYSA-N
XLogP2.52
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(3,4-dimethylphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl methanesulfonate
CID 18464895
[3-(4-chlorophenyl)-3-(2-methylsulfonylethyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 18333438
3-[3-(4-chlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]propane-1-sulfonic acid
CID 86753243
(4-methylsulfonylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 1148012
2-[1-(3,5-dimethoxy-4-methylsulfonyloxybenzoyl)-3-phenylpyrrolidin-3-yl]ethyl methanesulfonate
CID 18464771
(3,4-dimethylphenyl)-[4-(3,4,5-trimethoxyphenyl)piperazin-1-yl]methanone
CID 113079974
1,5-dioxa-9-azaspiro[5.5]undecan-9-yl-(3,4,5-trimethoxyphenyl)methanone
CID 90510481
[4-(4-methylphenyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 28760
phenyl-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 1010280
[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 26843309
[4-(3-aminopropoxy)-3,5-dimethoxyphenyl]-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)methanone
CID 118795693
ethyl [4-[4-(3,4,5-trimethoxybenzoyl)piperazine-1-carbonyl]phenyl] carbonate
CID 108929525

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethylphenyl)-3-(1-hydroxy-2-methylsulfonylethyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [3-(3,4-dimethylphenyl)-3-(1-hydroxy-2-methylsulfonylethyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 57184856) is [3-(3,4-dimethylphenyl)-3-(1-hydroxy-2-methylsulfonylethyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [3-(3,4-dimethylphenyl)-3-(1-hydroxy-2-methylsulfonylethyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [3-(3,4-dimethylphenyl)-3-(1-hydroxy-2-methylsulfonylethyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)N2CCC(c3ccc(C)c(C)c3)(C(O)CS(C)(=O)=O)C2)cc(OC)c1OC.
What is the InChIKey of [3-(3,4-dimethylphenyl)-3-(1-hydroxy-2-methylsulfonylethyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is BSKZNVQHDKFVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO7S/c1-16-7-8-19(11-17(16)2)25(22(27)14-34(6,29)30)9-10-26(15-25)24(28)18-12-20(31-3)23(33-5)21(13-18)32-4/h7-8,11-13,22,27H,9-10,14-15H2,1-6H3.
What are the key properties of [3-(3,4-dimethylphenyl)-3-(1-hydroxy-2-methylsulfonylethyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
[3-(3,4-dimethylphenyl)-3-(1-hydroxy-2-methylsulfonylethyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 491.61 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dimethylphenyl)-3-(1-hydroxy-2-methylsulfonylethyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 57184856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).